(4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

C24H20ClF3N4OS — CID 166491107

About (4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

(4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166491107) has the molecular formula C24H20ClF3N4OS and a molecular weight of 504.97 g/mol. Its IUPAC name is (4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• PubChem CID: 166491107
• Molecular Formula: C24H20ClF3N4OS
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.10
• IUPAC Name: (4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• SMILES: CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)/C=C/CCl)Cc3sc(C#N)cc32)c(C(F)(F)F)n1
• InChI: InChI=1S/C24H20ClF3N4OS/c1-2-32-13-20(23(30-32)24(26,27)28)17-7-4-3-6-16(17)19-12-31(22(33)8-5-9-25)14-21-18(19)10-15(11-29)34-21/h3-8,10,13,19H,2,9,12,14H2,1H3/b8-5+/t19-/m0/s1
• InChIKey: QVZYEMKZTNJUIM-MEQKGCOVSA-N
• XLogP: 5.79
• TPSA: 61.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The IUPAC name of (4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166491107) is (4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

What is the SMILES notation for (4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The canonical SMILES for (4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is CCn1cc(-c2ccccc2[C@@H]2CN(C(=O)/C=C/CCl)Cc3sc(C#N)cc32)c(C(F)(F)F)n1.

What is the InChIKey of (4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The InChIKey is QVZYEMKZTNJUIM-MEQKGCOVSA-N. The full InChI is InChI=1S/C24H20ClF3N4OS/c1-2-32-13-20(23(30-32)24(26,27)28)17-7-4-3-6-16(17)19-12-31(22(33)8-5-9-25)14-21-18(19)10-15(11-29)34-21/h3-8,10,13,19H,2,9,12,14H2,1H3/b8-5+/t19-/m0/s1.

What are the key properties of (4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

(4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 504.97 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166491107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).